Chemical ID: 6875348

Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4)C
Chemical ID:
6875348
Name [?]:
benzyl 2-[8-methyl-5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate
SMILES [?]:
Cc1ccc(cc1)c2c(sc3c2c(=O)n(cn3)C(C)C(=O)OCc4ccccc4)C
InChi [?]:
InChI=1/C24H22N2O3S/c1-15-9-11-19(12-10-15)20-17(3)30-22-21(20)23(27)26(14-25-22)16(2)24(28)29-13-18-7-5-4-6-8-18/h4-12,14,16H,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,30,27,26,28,25,29,3,7,4,6,23,16,2,18,9,24,5,8,12,11,13,20,17,15,14,21,22,10/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCCCCCCCCSCCCONCNCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;s18;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22N2O3S
All Atoms:52
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.0247
Area:645.11
Solvation:-3.10304
Coulombic:-44.2909
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:418.509
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.27
LogP (Chemaxon):5.0

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Descriptor Annotations

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